L-Lysine hydrate

Introduction

CAS No. :	39665-12-8	MDL No. :	MFCD00151035
Formula :	C6H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZRUTVAFDWTKGD-JEDNCBNOSA-N
M.W :	164.20	Pubchem ID :	16211825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	41.19
TPSA :	98.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-3.52
Log Po/w (WLOGP) :	-0.54
Log Po/w (MLOGP) :	-3.5
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	-1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.69
Solubility :	8030.0 mg/ml ; 48.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.03
Solubility :	17700.0 mg/ml ; 108.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	108.0 mg/ml ; 0.658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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